butyl icos-2-enoate

C24H46O2 — CID 91561454

IUPACbutyl icos-2-enoate
SMILESCCCCCCCCCCCCCCCCCC=CC(=O)OCCCC
InChIInChI=1S/C24H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(25)26-23-6-4-2/h21-22H,3-20,23H2,1-2H3
InChIKeyUQNHYBCESLUUSW-UHFFFAOYSA-N
MW366.63 g/mol
LogP8.15
Rot. Bonds20

About butyl icos-2-enoate

butyl icos-2-enoate (PubChem CID 91561454) has the molecular formula C24H46O2 and a molecular weight of 366.63 g/mol. Its IUPAC name is butyl icos-2-enoate.

Molecular Properties

Compound Namebutyl icos-2-enoate
PubChem CID91561454
Molecular FormulaC24H46O2
Molecular Weight366.63 g/mol
Exact Mass366.35
IUPAC Namebutyl icos-2-enoate
SMILESCCCCCCCCCCCCCCCCCC=CC(=O)OCCCC
InChIInChI=1S/C24H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(25)26-23-6-4-2/h21-22H,3-20,23H2,1-2H3
InChIKeyUQNHYBCESLUUSW-UHFFFAOYSA-N
XLogP8.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

heptyl icos-2-enoate
CID 91580884
dodecyl octadec-2-enoate
CID 71338613
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360
bis[(E)-octadec-9-enyl] (E)-but-2-enedioate
CID 6436864
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
bis(dodec-7-enyl) (Z)-but-2-enedioate
CID 175499448
butyl (E)-5-aminopent-2-enoate
CID 90071570
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
dec-2-enyl dec-2-enoate
CID 74409769

Frequently Asked Questions

What is the IUPAC name of butyl icos-2-enoate?
The IUPAC name of butyl icos-2-enoate (CID 91561454) is butyl icos-2-enoate.
What is the SMILES notation for butyl icos-2-enoate?
The canonical SMILES for butyl icos-2-enoate is CCCCCCCCCCCCCCCCCC=CC(=O)OCCCC.
What is the InChIKey of butyl icos-2-enoate?
The InChIKey is UQNHYBCESLUUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(25)26-23-6-4-2/h21-22H,3-20,23H2,1-2H3.
What are the key properties of butyl icos-2-enoate?
butyl icos-2-enoate has a molecular weight of 366.63 g/mol, XLogP of 8.15, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl icos-2-enoate is sourced from PubChem (CID 91561454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).